3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid

C26H47NO6 — CID 88863372

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid (PubChem CID 88863372) has the molecular formula C26H47NO6 and a molecular weight of 469.66 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid
• PubChem CID: 88863372
• Molecular Formula: C26H47NO6
• Molecular Weight: 469.66 g/mol
• Exact Mass: 469.34
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC(CNC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H47NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)32-22(24(29)30)21-27-25(31)33-26(2,3)4/h12-13,22H,5-11,14-21H2,1-4H3,(H,27,31)(H,29,30)/b13-12+
• InChIKey: JBONACAQSIMVSP-OUKQBFOZSA-N
• XLogP: 6.55
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.66
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid?

The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid (CID 88863372) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid.

What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid?

The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid is CCCCCCCC/C=C/CCCCCCCC(=O)OC(CNC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid?

The InChIKey is JBONACAQSIMVSP-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H47NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)32-22(24(29)30)21-27-25(31)33-26(2,3)4/h12-13,22H,5-11,14-21H2,1-4H3,(H,27,31)(H,29,30)/b13-12+.

What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid?

3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid has a molecular weight of 469.66 g/mol, XLogP of 6.55, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid is sourced from PubChem (CID 88863372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).